2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile

C13H12N2O5S3 — CID 87142557

IUPAC2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile
SMILESCOc1ccc2nc(C(C#N)=C(S(C)(=O)=O)S(C)(=O)=O)sc2c1
InChIInChI=1S/C13H12N2O5S3/c1-20-8-4-5-10-11(6-8)21-12(15-10)9(7-14)13(22(2,16)17)23(3,18)19/h4-6H,1-3H3
InChIKeyHZKPHMYBVMSACA-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.59
Rot. Bonds4

About 2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile

2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile (PubChem CID 87142557) has the molecular formula C13H12N2O5S3 and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile
PubChem CID87142557
Molecular FormulaC13H12N2O5S3
Molecular Weight372.45 g/mol
Exact Mass371.99
IUPAC Name2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile
SMILESCOc1ccc2nc(C(C#N)=C(S(C)(=O)=O)S(C)(=O)=O)sc2c1
InChIInChI=1S/C13H12N2O5S3/c1-20-8-4-5-10-11(6-8)21-12(15-10)9(7-14)13(22(2,16)17)23(3,18)19/h4-6H,1-3H3
InChIKeyHZKPHMYBVMSACA-UHFFFAOYSA-N
XLogP1.59
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-1,3-benzothiazole-2-carboxamide
CID 539282
sodium 6-methoxy-1,3-benzothiazole-2-carboxylate
CID 23680135
(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfonylazanide
CID 5049707
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 20537765
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 22059303
2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 4815920
(6-methoxy-1,3-benzothiazol-2-yl)oxy-methylphosphinic acid
CID 175512314
(2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid
CID 71095541
CID 158604119
CID 158604119
but-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol
CID 143479621
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139
5-methoxy-1,3-benzothiazole-2-carboxylic acid
CID 45077357

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile?
The IUPAC name of 2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile (CID 87142557) is 2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile.
What is the SMILES notation for 2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile?
The canonical SMILES for 2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile is COc1ccc2nc(C(C#N)=C(S(C)(=O)=O)S(C)(=O)=O)sc2c1.
What is the InChIKey of 2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile?
The InChIKey is HZKPHMYBVMSACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S3/c1-20-8-4-5-10-11(6-8)21-12(15-10)9(7-14)13(22(2,16)17)23(3,18)19/h4-6H,1-3H3.
What are the key properties of 2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile?
2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile has a molecular weight of 372.45 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile is sourced from PubChem (CID 87142557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).